N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide

C35H37N3O8S — CID 15947856

IUPACN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide
SMILESCCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)C3(c4c(OC)cccc4OC)CC3)cc1C)C2=O
InChIInChI=1S/C35H37N3O8S/c1-6-45-31-23-10-9-17-36-30(23)32(46-7-2)24-19-38(33(39)28(24)31)25-14-13-22(18-21(25)3)20-47(41,42)37-34(40)35(15-16-35)29-26(43-4)11-8-12-27(29)44-5/h8-14,17-18H,6-7,15-16,19-20H2,1-5H3,(H,37,40)
InChIKeyVZZHNJDWBJVVKC-UHFFFAOYSA-N
MW659.76 g/mol
LogP5.20
Rot. Bonds12

About N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide

N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 15947856) has the molecular formula C35H37N3O8S and a molecular weight of 659.76 g/mol. Its IUPAC name is N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide
PubChem CID15947856
Molecular FormulaC35H37N3O8S
Molecular Weight659.76 g/mol
Exact Mass659.23
IUPAC NameN-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide
SMILESCCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)C3(c4c(OC)cccc4OC)CC3)cc1C)C2=O
InChIInChI=1S/C35H37N3O8S/c1-6-45-31-23-10-9-17-36-30(23)32(46-7-2)24-19-38(33(39)28(24)31)25-14-13-22(18-21(25)3)20-47(41,42)37-34(40)35(15-16-35)29-26(43-4)11-8-12-27(29)44-5/h8-14,17-18H,6-7,15-16,19-20H2,1-5H3,(H,37,40)
InChIKeyVZZHNJDWBJVVKC-UHFFFAOYSA-N
XLogP5.20
TPSA133.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.76
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide (CID 15947856) is N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide is CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)C3(c4c(OC)cccc4OC)CC3)cc1C)C2=O.
What is the InChIKey of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide?
The InChIKey is VZZHNJDWBJVVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O8S/c1-6-45-31-23-10-9-17-36-30(23)32(46-7-2)24-19-38(33(39)28(24)31)25-14-13-22(18-21(25)3)20-47(41,42)37-34(40)35(15-16-35)29-26(43-4)11-8-12-27(29)44-5/h8-14,17-18H,6-7,15-16,19-20H2,1-5H3,(H,37,40).
What are the key properties of N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide?
N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 659.76 g/mol, XLogP of 5.20, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(5,9-diethoxy-6-oxo-8H-pyrrolo[3,4-g]quinolin-7-yl)-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 15947856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).